Hi, I have no idea how to go about this situation:
[1] Read large SDF file with many property data [2] Generate 3D co-ordinates of the molecules [3] Calculate the descriptors using Descriptor Engine [4] Write back the 3D co-ordinates, old property data along with the descriptors in new SDF. I have tried it. Failed. I couldn't got even near to it. Attached here code and SDF. The MDLWriter is writing (i) MOL file instead of SDF file, (ii) no property data is getting written. Any help will be greatly appreciated Thanks Om Prakash Research Student, Bioinformatics Center University of Pune Pune-411007 India
Desc_3D.java
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all_tb.sdf
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